[2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate

C24H26BrNO4S — CID 126125527

IUPAC[2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(CNc2ccc(C)cc2C)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H26BrNO4S/c1-5-29-23-14-19(15-26-22-11-8-17(3)12-18(22)4)13-21(25)24(23)30-31(27,28)20-9-6-16(2)7-10-20/h6-14,26H,5,15H2,1-4H3
InChIKeyRPNLWSCIDXIISW-UHFFFAOYSA-N
MW504.45 g/mol
LogP6.15
Rot. Bonds8

About [2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate

[2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 126125527) has the molecular formula C24H26BrNO4S and a molecular weight of 504.45 g/mol. Its IUPAC name is [2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
PubChem CID126125527
Molecular FormulaC24H26BrNO4S
Molecular Weight504.45 g/mol
Exact Mass503.08
IUPAC Name[2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(CNc2ccc(C)cc2C)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H26BrNO4S/c1-5-29-23-14-19(15-26-22-11-8-17(3)12-18(22)4)13-21(25)24(23)30-31(27,28)20-9-6-16(2)7-10-20/h6-14,26H,5,15H2,1-4H3
InChIKeyRPNLWSCIDXIISW-UHFFFAOYSA-N
XLogP6.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.45
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-4-[(2,3-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126137762
[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126128594
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4-dimethylaniline
CID 1210744
[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126142592
N-[(3-bromo-4-ethoxyphenyl)methyl]-2,4-dimethylaniline
CID 126120613
[2-ethoxy-4-[(2-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
CID 126122179
3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 90643240
[2-ethoxy-4-[(2-ethylanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126124320
[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
CID 126128165
[2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126118827
[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126125792
N-[(3-bromo-4-methylphenyl)methyl]-2-ethoxy-4-methylaniline
CID 105401396

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate (CID 126125527) is [2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate is CCOc1cc(CNc2ccc(C)cc2C)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is RPNLWSCIDXIISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO4S/c1-5-29-23-14-19(15-26-22-11-8-17(3)12-18(22)4)13-21(25)24(23)30-31(27,28)20-9-6-16(2)7-10-20/h6-14,26H,5,15H2,1-4H3.
What are the key properties of [2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate?
[2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 504.45 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126125527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).